N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 655411
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCCN2C(=O)CCC2)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCCC1)CN(C(=O)c1ccc2c(c1)OCO2)CCCN1CCCC1=O
• InChI: InChI=1S/C30H34N4O4/c1-21-7-9-25-23(16-21)17-24(29(31-25)33-11-2-3-12-33)19-34(15-5-14-32-13-4-6-28(32)35)30(36)22-8-10-26-27(18-22)38-20-37-26/h7-10,16-18H,2-6,11-15,19-20H2,1H3
• InChIKey: LAQWVKKAFVJXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5620813
• LogD (pH = 7.4): 3.9234302
• Log P: 3.9308212
• 摩尔折射率: 146.6059 cm^3
• 极化性: 56.571903 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.84
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8